@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447279 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.9640 -8.3686 0.8077 S 1 noname -0.1131 2 O1 2.4290 -9.7805 0.3078 O.2 1 noname -0.1964 3 O2 2.8620 -7.9106 2.3277 O.2 1 noname -0.1964 4 N1 4.5939 -8.2616 0.3788 N.3 1 noname 0.0113 5 C1 2.1701 -7.1257 -0.1081 C.2 1 noname 0.0140 6 C2 5.1208 -9.0295 -0.6970 C.3 1 noname 0.0438 7 C3 5.4818 -7.3946 1.0698 C.3 1 noname 0.0298 8 C4 1.2681 -7.4506 -1.1350 C.2 1 noname 0.0643 9 C5 2.4160 -5.7677 0.1619 C.2 1 noname 0.0286 10 C6 5.8538 -8.1275 -1.7169 C.3 1 noname 0.0898 11 C7 6.1618 -6.4536 0.0639 C.3 1 noname 0.0186 12 N2 0.6601 -6.4636 -1.8389 N.2 1 noname -0.2459 13 C8 1.7749 -4.7667 -0.5839 C.2 1 noname -0.0120 14 N3 6.7197 -7.2305 -1.0039 N.3 1 noname -0.1236 15 C9 4.9747 -7.4355 -2.5118 C.1 1 noname -0.0903 16 C10 0.8820 -5.1476 -1.5988 C.2 1 noname 0.0503 17 C11 8.0536 -7.1895 -1.2698 C.2 1 noname -0.0319 18 C12 4.2147 -6.8325 -3.2087 C.1 1 noname -0.0972 19 N4 0.2480 -4.2286 -2.3367 N.3 1 noname -0.1150 20 C13 8.9875 -7.5834 -0.2948 C.2 1 noname -0.0607 21 C14 8.5145 -6.7595 -2.5267 C.2 1 noname -0.0607 22 C15 3.3487 -6.1445 -4.0036 C.3 1 noname -0.0026 23 C16 10.3624 -7.5463 -0.5757 C.2 1 noname -0.0459 24 C17 9.8914 -6.7234 -2.8016 C.2 1 noname -0.0459 25 C18 10.8443 -7.1153 -1.8336 C.2 1 noname -0.0635 26 C19 12.3162 -7.0743 -2.1346 C.3 1 noname 0.2819 27 O3 13.0521 -7.5242 -0.9886 O.3 1 noname -0.3695 28 C20 12.7031 -8.0552 -3.2885 C.3 1 noname 0.4302 29 C21 12.8141 -5.6173 -2.4035 C.3 1 noname 0.4302 30 F1 14.0670 -8.1582 -3.4184 F 1 noname -0.1670 31 F2 12.2461 -9.3271 -3.0305 F 1 noname -0.1670 32 F3 12.2141 -7.6832 -4.5174 F 1 noname -0.1670 33 F4 14.1850 -5.5653 -2.4805 F 1 noname -0.1670 34 F5 12.3301 -5.0743 -3.5694 F 1 noname -0.1670 35 F6 12.4571 -4.7753 -1.3766 F 1 noname -0.1670 36 H1 4.3298 -9.5974 -1.1909 H 1 noname 0.0472 37 H2 5.8418 -9.7375 -0.2869 H 1 noname 0.0472 38 H3 4.9468 -6.8016 1.8119 H 1 noname 0.0458 39 H4 6.2417 -7.9905 1.5759 H 1 noname 0.0458 40 H5 1.0700 -8.4265 -1.3549 H 1 noname 0.0857 41 H6 3.0659 -5.5086 0.9039 H 1 noname 0.0641 42 H7 6.4297 -8.7815 -2.3768 H 1 noname 0.0625 43 H8 6.9197 -5.8646 0.5849 H 1 noname 0.0449 44 H9 5.4178 -5.7676 -0.3409 H 1 noname 0.0449 45 H10 1.9569 -3.7807 -0.3899 H 1 noname 0.0656 46 H11 0.3989 -3.2836 -2.1757 H 1 noname 0.1257 47 H12 -0.3649 -4.5105 -3.0336 H 1 noname 0.1257 48 H13 8.6665 -7.9014 0.6201 H 1 noname 0.0639 49 H14 7.8485 -6.4704 -3.2436 H 1 noname 0.0639 50 H15 2.3997 -6.6774 -4.0535 H 1 noname 0.0365 51 H16 3.1856 -5.1505 -3.5875 H 1 noname 0.0365 52 H17 3.7676 -6.0545 -5.0055 H 1 noname 0.0365 53 H18 11.0153 -7.8393 0.1511 H 1 noname 0.0627 54 H19 10.1923 -6.4053 -3.7215 H 1 noname 0.0627 55 H20 14.0250 -7.5222 -1.1156 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 15 1 21 10 42 1 22 11 14 1 23 11 43 1 24 11 44 1 25 12 16 2 26 13 16 1 27 13 45 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 46 1 35 19 47 1 36 20 23 1 37 20 48 1 38 21 24 2 39 21 49 1 40 22 50 1 41 22 51 1 42 22 52 1 43 23 25 2 44 23 53 1 45 24 25 1 46 24 54 1 47 25 26 1 48 26 27 1 49 26 28 1 50 26 29 1 51 27 55 1 52 28 30 1 53 28 31 1 54 28 32 1 55 29 33 1 56 29 34 1 57 29 35 1 @SUBSTRUCTURE 1 noname 1